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Information card for entry 1551599
Preview
| Coordinates | 1551599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H9 Br N4 O |
|---|---|
| Calculated formula | C10 H9 Br N4 O |
| Title of publication | Packing of Two Independent Molecules: 3-Amino-2-benzyl-6-bromo-1,2,4-triazin-5(2<i>H</i>)-one |
| Authors of publication | HWANG, Long-Chih; CHUANG, Chung-Lin; SU, Chun-Wei; LEE, Gene-Hsiang |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2016 |
| Journal volume | 32 |
| Journal issue | 0 |
| Pages of publication | 33 |
| a | 23.6829 ± 0.0013 Å |
| b | 7.5558 ± 0.0004 Å |
| c | 24.1777 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4326.4 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1003 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216209 (current) | 2019-06-20 | cif/ Adding structures of 1551599 via cif-deposit CGI script. |
1551599.cif |
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Users of the data should acknowledge the original authors of the
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